7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C25H28BrN5O3 — CID 155777682

About 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine

7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 155777682) has the molecular formula C25H28BrN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 155777682
• Molecular Formula: C25H28BrN5O3
• Molecular Weight: 526.44 g/mol
• Exact Mass: 525.14
• IUPAC Name: 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(Br)n2n1
• InChI: InChI=1S/C25H28BrN5O3/c1-4-5-14-34-25-28-24(23-27-15-22(26)31(23)29-25)30(16-18-6-10-20(32-2)11-7-18)17-19-8-12-21(33-3)13-9-19/h6-13,15H,4-5,14,16-17H2,1-3H3
• InChIKey: LJNDUGIVXYNVJL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 74.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 155777682) is 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(Br)n2n1.

What is the InChIKey of 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is LJNDUGIVXYNVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O3/c1-4-5-14-34-25-28-24(23-27-15-22(26)31(23)29-25)30(16-18-6-10-20(32-2)11-7-18)17-19-8-12-21(33-3)13-9-19/h6-13,15H,4-5,14,16-17H2,1-3H3.

What are the key properties of 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine?

7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 526.44 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 155777682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).